[2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate

C20H15ClN4O6S3 — CID 46251797

About [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 46251797) has the molecular formula C20H15ClN4O6S3 and a molecular weight of 539.02 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 46251797
• Molecular Formula: C20H15ClN4O6S3
• Molecular Weight: 539.02 g/mol
• Exact Mass: 537.98
• IUPAC Name: [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OC(=O)c3cccs3)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C20H15ClN4O6S3/c1-3-30-13-9-10(8-12(21)15(13)31-18(27)14-5-4-6-32-14)7-11-16(22)25-19(23-17(11)26)33-24-20(25)34(2,28)29/h4-9,22H,3H2,1-2H3/b11-7-,22-16+
• InChIKey: TULPLBIHDISDOM-QFWIXSRNSA-N
• XLogP: 3.64
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 46251797) is [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is [H]/N=C1C(=C\c2cc(Cl)c(OC(=O)c3cccs3)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The InChIKey is TULPLBIHDISDOM-QFWIXSRNSA-N. The full InChI is InChI=1S/C20H15ClN4O6S3/c1-3-30-13-9-10(8-12(21)15(13)31-18(27)14-5-4-6-32-14)7-11-16(22)25-19(23-17(11)26)33-24-20(25)34(2,28)29/h4-9,22H,3H2,1-2H3/b11-7-,22-16+.

What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?

[2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 539.02 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 46251797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).